1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 687652
• 分子式: C14H24N4O3S
• 平均质量: 328.43036
• 单一同位素质量: 328.15691165
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)CCc2n(ncc2)C)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)CCS(=O)(=O)C)CCc1ccnn1C
• InChI: InChI=1S/C14H24N4O3S/c1-16-13(5-6-15-16)3-4-14(19)18-9-7-17(8-10-18)11-12-22(2,20)21/h5-6H,3-4,7-12H2,1-2H3
• InChIKey: GJAZIXLTUQUAAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methanesulfonylethyl)piperazin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7176934
• LogD (pH = 7.4): -1.5872066
• Log P: -1.5852618
• 摩尔折射率: 96.6346 cm^3
• 极化性: 33.546772 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.08
• LOG S: -1.98
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 6